Paper Info
Title
Cavityplus: A Web Server For Protein Cavity Detection With Pharmacophore Modelling, Allosteric Site Identification And Covalent Ligand Binding Ability Prediction
Abstract
CavityPlus is a web server that offers protein cavity detection and various functional analyses. Using protein three-dimensional structural information as the input, CavityPlus applies CAVITY to detect potential binding sites on the surface of a given protein structure and rank them based on ligandability and druggability scores. These potential binding sites can be further analysed using three submodules, CavPharmer, CorrSite, and CovCys. CavPharmer uses a receptor-based pharmacophore modelling program, Pocket, to automatically extract pharmacophore features within cavities. CorrSite identifies potential allosteric ligand-binding sites based on motion correlation analyses between cavities. CovCys automatically detects druggable cysteine residues, which is especially useful to identify novel binding sites for designing covalent allosteric ligands. Overall, CavityPlus provides an integrated platform for analysing comprehensive properties of protein binding cavities. Such analyses are useful for many aspects of drug design and discovery, including target selection and identification, virtual screening, de novo drug design, and allosteric and covalent-binding drug design.
Year
DOI
Venue
2018
10.1093/nar/gky380
NUCLEIC ACIDS RESEARCH
Field
DocType
Volume
Pharmacophore,Biology,Ligand (biochemistry),Allosteric regulation,Covalent bond,Computational biology,Genetics,Web server
Journal
46
Issue
ISSN
Citations 
W1
0305-1048
0
PageRank 
References 
Authors
0.34
5
10
Name
Order
Citations
PageRank
Youjun Xu1202.58
Shiwei Wang28712.09
Qiwan Hu300.34
Shuaishi Gao4191.21
Xiaomin Ma500.34
Weilin Zhang6156.12
Yihang Shen730.73
Fangjin Chen8191.21
Luhua Lai936933.78
Jianfeng Pei10373.99